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ENAMINE-ZINC03359255

 MMsINC code: MMs01394814
Type: Neutral
Formula: C24H28N4O2
SMILES:   O=C(NCCN(CC)CC)c1ccc(NC(=O)Nc2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C24H28N4O2/c1-3-28(4-2)17-16-25-23(29)19-12-14-20(15-13-19)26-24(30)27-22-11-7-9-18-8-5-6-10-21(18)22/h5-15H,3-4,16-17H2,1-2H3,(H,25,29)(H2,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -5.82837  SlogP: 4.5554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146448  Sterimol/B1: 2.19959  Sterimol/B2: 3.20774  Sterimol/B3: 3.32999
  Sterimol/B4: 7.1949  Sterimol/L: 23.6914 
 
 Surface and Volume Properties
  Accessible surface: 743.351  Positive charged surface: 469.277  Negative charged surface: 262.894  Volume: 407.375
  Hydrophobic surface: 605.112  Hydrophilic surface: 138.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01394815
ENAMINE-ZINC03359255